(7-propan-2-yl-1-benzothiophen-3-yl)boronic acid

C11H13BO2S — CID 166516935

IUPAC(7-propan-2-yl-1-benzothiophen-3-yl)boronic acid
SMILESCC(C)c1cccc2c(B(O)O)csc12
InChIInChI=1S/C11H13BO2S/c1-7(2)8-4-3-5-9-10(12(13)14)6-15-11(8)9/h3-7,13-14H,1-2H3
InChIKeyZOOGOHHQHPXDMI-UHFFFAOYSA-N
MW220.10 g/mol
LogP1.70
Rot. Bonds2

About (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid

(7-propan-2-yl-1-benzothiophen-3-yl)boronic acid (PubChem CID 166516935) has the molecular formula C11H13BO2S and a molecular weight of 220.10 g/mol. Its IUPAC name is (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid.

Molecular Properties

Compound Name(7-propan-2-yl-1-benzothiophen-3-yl)boronic acid
PubChem CID166516935
Molecular FormulaC11H13BO2S
Molecular Weight220.10 g/mol
Exact Mass220.07
IUPAC Name(7-propan-2-yl-1-benzothiophen-3-yl)boronic acid
SMILESCC(C)c1cccc2c(B(O)O)csc12
InChIInChI=1S/C11H13BO2S/c1-7(2)8-4-3-5-9-10(12(13)14)6-15-11(8)9/h3-7,13-14H,1-2H3
InChIKeyZOOGOHHQHPXDMI-UHFFFAOYSA-N
XLogP1.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(6-propan-2-yldibenzofuran-1-yl)boronic acid
CID 140857097
2-(3-propan-2-yl-1-benzothiophen-7-yl)ethanamine
CID 84685160
dimethylalumane;tris(2,6-di(propan-2-yl)phenol)
CID 173121880
N-[[2,6-di(propan-2-yl)anilino]-di(propan-2-yl)silyl]-2,6-di(propan-2-yl)aniline
CID 139132579
bis([2,6-di(propan-2-yl)phenyl]azanium) dichloride
CID 139074965
2,6-di(propan-2-yl)phenol;silver
CID 174803720
1,8-di(propan-2-yl)-9H-carbazole
CID 174295528
(2-propan-2-ylthiophen-3-yl)boronic acid
CID 140787974
N-[bromo-[2,6-di(propan-2-yl)anilino]boranyl]-2,6-di(propan-2-yl)aniline
CID 139128549
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
bis(2,6-di(propan-2-yl)phenol);titanium;dihydrochloride
CID 87638377

Frequently Asked Questions

What is the IUPAC name of (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid?
The IUPAC name of (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid (CID 166516935) is (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid.
What is the SMILES notation for (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid?
The canonical SMILES for (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid is CC(C)c1cccc2c(B(O)O)csc12.
What is the InChIKey of (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid?
The InChIKey is ZOOGOHHQHPXDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO2S/c1-7(2)8-4-3-5-9-10(12(13)14)6-15-11(8)9/h3-7,13-14H,1-2H3.
What are the key properties of (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid?
(7-propan-2-yl-1-benzothiophen-3-yl)boronic acid has a molecular weight of 220.10 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-propan-2-yl-1-benzothiophen-3-yl)boronic acid is sourced from PubChem (CID 166516935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).